WebMO Job Summary

395287: C2H6S ethanethiol, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C2H6S
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -478.073171482 Hartree
Dipole Moment 1.7171 Debye
Server class (396860)
CPU time 89.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 28.7021158 0.95739952871
b 5.3729006 0.17922067272
c 4.7971126 0.16001445240

Partial Charges

Atom Symbol Charge
1 C -0.488665  
2 C -0.044534  
3 S -0.178702  
4 H 0.088957  
5 H 0.122139  
6 H 0.122139  
7 H 0.118899  
8 H 0.129884  
9 H 0.129884  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -88.8416
2 - 2 - -10.20646
3 - 2 - -10.17344
4 - 2 - -7.92804
5 - 2 - -5.8919
6 - 2 - -5.88851
7 - 2 - -5.88176
8 - 2 - -0.80371
9 - 2 - -0.70843
10 - 2 - -0.60738
11 - 2 - -0.46715
12 - 2 - -0.46275
13 - 2 - -0.3983
14 - 2 - -0.37175
15 - 2 - -0.37109
16 - 2 - -0.32896
17 - 2 - -0.23984
18 - 0 - -0.01094
19 - 0 - 0.01324
20 - 0 - 0.02064
21 - 0 - 0.03955
22 - 0 - 0.04057
23 - 0 - 0.05773
24 - 0 - 0.07179
25 - 0 - 0.07485
26 - 0 - 0.08031
27 - 0 - 0.08461
28 - 0 - 0.09543
29 - 0 - 0.1134
30 - 0 - 0.13031
31 - 0 - 0.14204
32 - 0 - 0.15672
33 - 0 - 0.17634
34 - 0 - 0.18621
35 - 0 - 0.21677
36 - 0 - 0.23725
37 - 0 - 0.27147
38 - 0 - 0.31162
39 - 0 - 0.3209
40 - 0 - 0.33567
41 - 0 - 0.35784
42 - 0 - 0.3664
43 - 0 - 0.37927
44 - 0 - 0.39806
45 - 0 - 0.42148
46 - 0 - 0.42472
47 - 0 - 0.45118
48 - 0 - 0.52162
49 - 0 - 0.53256
50 - 0 - 0.53437
51 - 0 - 0.58212
52 - 0 - 0.59194
53 - 0 - 0.5949
54 - 0 - 0.61147
55 - 0 - 0.65431
56 - 0 - 0.70029
57 - 0 - 0.74131
58 - 0 - 0.77397
59 - 0 - 0.78187
60 - 0 - 0.81019
61 - 0 - 0.86266
62 - 0 - 0.90768
63 - 0 - 0.91594
64 - 0 - 1.01912
65 - 0 - 1.03789
66 - 0 - 1.14642
67 - 0 - 1.17745
68 - 0 - 1.23516
69 - 0 - 1.24511
70 - 0 - 1.30499
71 - 0 - 1.45162
72 - 0 - 1.47791
73 - 0 - 1.49029
74 - 0 - 1.59997
75 - 0 - 1.67139
76 - 0 - 1.70163
77 - 0 - 1.73547
78 - 0 - 1.73659
79 - 0 - 1.77499
80 - 0 - 1.91323
81 - 0 - 1.94888
82 - 0 - 2.02503
83 - 0 - 2.03553
84 - 0 - 2.13006
85 - 0 - 2.1411
86 - 0 - 2.19955
87 - 0 - 2.2287
88 - 0 - 2.24823
89 - 0 - 2.27028
90 - 0 - 2.28341
91 - 0 - 2.29463
92 - 0 - 2.30491
93 - 0 - 2.3806
94 - 0 - 2.41328
95 - 0 - 2.41909
96 - 0 - 2.47116
97 - 0 - 2.63246
98 - 0 - 2.6638
99 - 0 - 2.70827
100 - 0 - 2.73741
101 - 0 - 2.76715
102 - 0 - 2.80909
103 - 0 - 3.10569
104 - 0 - 3.16964
105 - 0 - 3.21129
106 - 0 - 3.22903
107 - 0 - 3.2909
108 - 0 - 3.35634
109 - 0 - 3.36983
110 - 0 - 3.40499
111 - 0 - 3.45541
112 - 0 - 3.51637
113 - 0 - 3.56176
114 - 0 - 3.77019
115 - 0 - 4.1923
116 - 0 - 4.21202
117 - 0 - 4.22114
118 - 0 - 4.42192
119 - 0 - 7.93294
120 - 0 - 17.32853
121 - 0 - 17.39081
122 - 0 - 17.57076
123 - 0 - 23.84627
124 - 0 - 23.97742
125 - 0 - 189.09987
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.58677  
2 C -0.48873  
3 S -0.05333  
4 H 0.11757  
5 H 0.19840  
6 H 0.19840  
7 H 0.20703  
8 H 0.20371  
9 H 0.20371  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999364482 - -10.030716810
2 C1 Val(2S) 1.088404481 - -0.265062368
3 C1 Ryd(3S) 0.001545672 - 0.678584782
4 C1 Ryd(4S) 0.000357509 - 0.683097811
5 C1 Ryd(5S) 0.000000661 - 23.298987951
6 C1 Val(2p) 1.061588226 - -0.103522187
7 C1 Ryd(3p) 0.001539883 - 0.463558856
8 C1 Ryd(4p) 0.000393039 - 0.500539307
9 C1 Ryd(5p) 0.000133236 - 2.835345841
10 C1 Val(2p) 1.210212455 - -0.102244612
11 C1 Ryd(4p) 0.002474252 - 0.514189315
12 C1 Ryd(3p) 0.000083895 - 0.464372721
13 C1 Ryd(5p) 0.000003209 - 2.950738143
14 C1 Val(2p) 1.213699841 - -0.100747147
15 C1 Ryd(4p) 0.001542349 - 0.476769208
16 C1 Ryd(3p) 0.000124719 - 0.456537878
17 C1 Ryd(5p) 0.000001552 - 2.927893714
18 C1 Ryd(3d) 0.000574316 - 1.734832484
19 C1 Ryd(4d) 0.000057117 - 2.735445674
20 C1 Ryd(3d) 0.000377349 - 1.687678454
21 C1 Ryd(4d) 0.000152566 - 2.688459450
22 C1 Ryd(3d) 0.001496608 - 1.802516792
23 C1 Ryd(4d) 0.000021335 - 2.830867302
24 C1 Ryd(3d) 0.001267070 - 1.910332453
25 C1 Ryd(4d) 0.000033799 - 2.900428322
26 C1 Ryd(3d) 0.001303891 - 1.833124991
27 C1 Ryd(4d) 0.000014985 - 2.839633617
28 C2 Cor(1S) 1.999253956 - -10.081042488
29 C2 Val(2S) 1.110696796 - -0.321236830
30 C2 Ryd(4S) 0.002577138 - 0.692845487
31 C2 Ryd(3S) 0.000746924 - 0.688111564
32 C2 Ryd(5S) 0.000003650 - 23.438366234
33 C2 Val(2p) 1.080591633 - -0.128881327
34 C2 Ryd(3p) 0.000842007 - 0.624276119
35 C2 Ryd(4p) 0.000233817 - 0.692022846
36 C2 Ryd(5p) 0.000158486 - 2.659649084
37 C2 Val(2p) 1.061992064 - -0.153195173
38 C2 Ryd(3p) 0.001046878 - 0.686267165
39 C2 Ryd(4p) 0.000364434 - 0.698364201
40 C2 Ryd(5p) 0.000089013 - 2.384550387
41 C2 Val(2p) 1.216970323 - -0.111811579
42 C2 Ryd(3p) 0.001302916 - 0.640553466
43 C2 Ryd(4p) 0.000219517 - 0.786406816
44 C2 Ryd(5p) 0.000133385 - 2.511191759
45 C2 Ryd(3d) 0.002159697 - 1.063183003
46 C2 Ryd(4d) 0.000244477 - 3.338806248
47 C2 Ryd(3d) 0.001127053 - 1.033595826
48 C2 Ryd(4d) 0.000121046 - 3.278408375
49 C2 Ryd(3d) 0.001680501 - 1.145965162
50 C2 Ryd(4d) 0.000180290 - 3.452111201
51 C2 Ryd(3d) 0.002726200 - 1.273559145
52 C2 Ryd(4d) 0.000164474 - 3.436219061
53 C2 Ryd(3d) 0.003003457 - 1.180862226
54 C2 Ryd(4d) 0.000098564 - 3.412679272
55 S3 Cor(1S) 1.999999858 - -87.771334756
56 S3 Cor(2S) 1.999513433 - -8.787697942
57 S3 Val(3S) 1.728714565 - -0.717517523
58 S3 Ryd(5S) 0.005134792 - 0.568395903
59 S3 Ryd(4S) 0.000389220 - 0.466230557
60 S3 Ryd(6S) 0.000002896 - 14.840883723
61 S3 Ryd(7S) 0.000000003 - 181.758041480
62 S3 Cor(2p) 1.999928788 - -5.883698484
63 S3 Val(3p) 1.088276376 - -0.187065828
64 S3 Ryd(5p) 0.004725626 - 0.520258170
65 S3 Ryd(4p) 0.000142971 - 0.262559666
66 S3 Ryd(6p) 0.000032380 - 2.001112217
67 S3 Ryd(7p) 0.000000791 - 16.948070944
68 S3 Cor(2p) 1.999928104 - -5.882184418
69 S3 Val(3p) 1.236480460 - -0.193658315
70 S3 Ryd(5p) 0.002629022 - 0.421346894
71 S3 Ryd(4p) 0.000425420 - 0.203388589
72 S3 Ryd(6p) 0.000098220 - 2.089041975
73 S3 Ryd(7p) 0.000000220 - 16.877970318
74 S3 Cor(2p) 1.999984432 - -5.876618039
75 S3 Val(3p) 1.966215408 - -0.244884501
76 S3 Ryd(5p) 0.005867322 - 0.373770423
77 S3 Ryd(4p) 0.000136864 - 0.223986435
78 S3 Ryd(6p) 0.000013204 - 1.901717278
79 S3 Ryd(7p) 0.000000272 - 16.954070927
80 S3 Ryd(3d) 0.003088486 - 1.121050294
81 S3 Ryd(4d) 0.000163794 - 2.326649511
82 S3 Ryd(3d) 0.000788567 - 0.760622130
83 S3 Ryd(4d) 0.000197403 - 1.968926439
84 S3 Ryd(3d) 0.001789849 - 0.870699532
85 S3 Ryd(4d) 0.000082374 - 2.172841386
86 S3 Ryd(3d) 0.005840789 - 1.107957043
87 S3 Ryd(4d) 0.000081123 - 2.293068227
88 S3 Ryd(3d) 0.002622225 - 1.051950099
89 S3 Ryd(4d) 0.000035405 - 2.217354903
90 H4 Val(1S) 0.876274810 - -0.133088164
91 H4 Ryd(2S) 0.000781304 - 0.443007428
92 H4 Ryd(3S) 0.000304338 - 2.149011829
93 H4 Ryd(2p) 0.003214702 - 2.074048490
94 H4 Ryd(2p) 0.000863940 - 1.565135115
95 H4 Ryd(2p) 0.000994636 - 1.446781741
96 H5 Val(1S) 0.799228656 - 0.022887328
97 H5 Ryd(2S) 0.001675697 - 0.599449671
98 H5 Ryd(3S) 0.000140714 - 2.197898910
99 H5 Ryd(2p) 0.000154412 - 2.093323847
100 H5 Ryd(2p) 0.000137391 - 2.176613091
101 H5 Ryd(2p) 0.000259007 - 2.495125822
102 H6 Val(1S) 0.799228656 - 0.022887328
103 H6 Ryd(2S) 0.001675697 - 0.599449671
104 H6 Ryd(3S) 0.000140714 - 2.197898910
105 H6 Ryd(2p) 0.000154412 - 2.093323847
106 H6 Ryd(2p) 0.000137391 - 2.176613091
107 H6 Ryd(2p) 0.000259007 - 2.495125822
108 H7 Val(1S) 0.791964804 - 0.026425434
109 H7 Ryd(2S) 0.000476775 - 0.709357702
110 H7 Ryd(3S) 0.000090188 - 2.027466011
111 H7 Ryd(2p) 0.000140340 - 2.162572253
112 H7 Ryd(2p) 0.000197239 - 2.647746166
113 H7 Ryd(2p) 0.000105243 - 1.916139950
114 H8 Val(1S) 0.794715369 - 0.030000051
115 H8 Ryd(2S) 0.000983024 - 0.719854618
116 H8 Ryd(3S) 0.000121637 - 2.040220002
117 H8 Ryd(2p) 0.000134410 - 2.118599567
118 H8 Ryd(2p) 0.000139954 - 2.133530446
119 H8 Ryd(2p) 0.000191641 - 2.499197000
120 H9 Val(1S) 0.794715369 - 0.030000051
121 H9 Ryd(2S) 0.000983024 - 0.719854618
122 H9 Ryd(3S) 0.000121637 - 2.040220002
123 H9 Ryd(2p) 0.000134410 - 2.118599567
124 H9 Ryd(2p) 0.000139954 - 2.133530446
125 H9 Ryd(2p) 0.000191641 - 2.499197000

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.25%)p2.42(70.64%)d0.00(0.10%) 0.976301914 - -0.122068352
2 BD(1)C2(C1) 2s(30.52%)p2.27(69.36%)d0.00(0.12%) 1.023687649 - -0.145398222
3 BD(1)C1(H7) 1s(23.47%)p3.26(76.43%)d0.00(0.10%) 1.197540461 - -0.143521940
4 BD(1)H7(C1) 7s(99.98%)p0.00(0.02%) 0.792167358 - 0.027821222
5 BD(1)C1(H8) 1s(23.68%)p3.22(76.21%)d0.00(0.10%) 1.203817019 - -0.144975561
6 BD(1)H8(C1) 8s(99.98%)p0.00(0.02%) 0.794911455 - 0.031962704
7 BD(1)C1(H9) 1s(23.68%)p3.22(76.21%)d0.00(0.10%) 1.203817019 - -0.144975561
8 BD(1)H9(C1) 9s(99.98%)p0.00(0.02%) 0.794911455 - 0.031962704
9 BD(1)C2(S3) 2s(20.86%)p3.77(78.70%)d0.02(0.44%) 1.039079145 - -0.237221635
10 BD(1)S3(C2) 3s(15.82%)p5.30(83.78%)d0.03(0.40%) 0.965664585 - -0.202567845
11 BD(1)C2(H5) 2s(24.36%)p3.10(75.53%)d0.00(0.12%) 1.209364614 - -0.158829857
12 BD(1)H5(C2) 5s(99.97%)p0.00(0.03%) 0.799467909 - 0.026087751
13 BD(1)C2(H6) 2s(24.36%)p3.10(75.53%)d0.00(0.12%) 1.209364614 - -0.158829857
14 BD(1)H6(C2) 6s(99.97%)p0.00(0.03%) 0.799467909 - 0.026087751
15 BD(1)S3(H4) 3s(13.79%)p6.21(85.66%)d0.04(0.56%) 1.115256905 - -0.224792513
16 BD(1)H4(S3) 4s(99.61%)p0.00(0.39%) 0.879802422 - -0.131776118
17 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999362928 - -10.030633139
18 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999250563 - -10.080871427
19 CR(1)S3 s(100.00%) 1.999999858 - -87.771335779
20 CR(2)S3 s(100.00%)p0.00(0.00%) 1.999514586 - -8.787586448
21 CR(3)S3 s(0.00%)p1.00(100.00%) 1.999928717 - -5.883702942
22 CR(4)S3 s(0.00%)p1.00(100.00%) 1.999927542 - -5.882160543
23 CR(5)S3 s(0.00%)p1.00(100.00%) 1.999984399 - -5.876639640
24 LP(1)S3 s(70.72%)p0.41(29.27%)d0.00(0.02%) 1.993696848 - -0.633025661
25 LP(2)S3 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.972193170 - -0.246430804
26 RY*(1)C1 s(15.22%)p5.25(79.89%)d0.32(4.89%) 0.003083670 - 0.685978016
27 RY*(2)C1 s(0.00%)p1.00(89.66%)d0.12(10.34%) 0.001598465 - 0.750241347
28 RY*(3)C1 s(46.70%)p1.13(52.60%)d0.01(0.70%) 0.000595977 - 1.349950268
29 RY*(4)C1 s(33.71%)p1.84(61.95%)d0.13(4.33%) 0.000276650 - 0.840049325
30 RY*(5)C1 s(0.00%)p1.00(12.53%)d6.98(87.47%) 0.000214993 - 1.229162925
31 RY*(6)C1 s(2.57%)p4.83(12.42%)d33.09(85.01%) 0.000103768 - 1.402828498
32 RY*(7)C1 s(21.06%)p2.44(51.32%)d1.31(27.62%) 0.000049558 - 0.959893345
33 RY*(8)C1 s(56.86%)p0.64(36.60%)d0.12(6.54%) 0.000000441 - 0.642100342
34 RY*(9)C1 s(0.22%)p99.99(99.04%)d3.37(0.74%) 0.000000046 - 2.959904812
35 RY*(10)C1 s(16.16%)p5.00(80.81%)d0.19(3.04%) 0.000004362 - 0.376734718
36 RY*(11)C1 s(0.00%)p1.00(87.14%)d0.15(12.86%) 0.000000032 - 0.707328155
37 RY*(12)C1 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000004 - 2.925009976
38 RY*(13)C1 s(1.06%)p11.83(12.51%)d81.73(86.43%) 0.000000336 - 1.648895770
39 RY*(14)C1 s(0.32%)p22.28(7.17%)d99.99(92.51%) 0.000000041 - 2.325909379
40 RY*(15)C1 s(0.00%)p1.00(4.09%)d23.48(95.91%) 0.000000009 - 1.912139323
41 RY*(16)C1 s(3.56%)p26.54(94.43%)d0.56(2.01%) 0.000000045 - 1.660298680
42 RY*(17)C1 s(0.00%)p1.00(6.16%)d15.24(93.84%) 0.000000004 - 2.104058169
43 RY*(18)C1 s(0.00%)p1.00(0.60%)d99.99(99.40%) 0.000000001 - 3.240659679
44 RY*(19)C1 s(99.42%)p0.00(0.38%)d0.00(0.19%) 0.000000005 - 23.239725917
45 RY*(20)C1 s(0.29%)p6.06(1.75%)d99.99(97.96%) 0.000000057 - 3.457286803
46 RY*(21)C1 s(2.09%)p3.42(7.14%)d43.46(90.78%) 0.000000375 - 1.848207359
47 RY*(22)C1 s(0.68%)p3.48(2.35%)d99.99(96.97%) 0.000000322 - 2.931453694
48 RY*(1)C2 s(45.07%)p0.40(17.93%)d0.82(37.00%) 0.002608994 - 0.965714976
49 RY*(2)C2 s(0.00%)p1.00(51.05%)d0.96(48.95%) 0.001917434 - 0.811766405
50 RY*(3)C2 s(14.35%)p3.90(55.89%)d2.07(29.76%) 0.001113313 - 1.078274940
51 RY*(4)C2 s(0.00%)p1.00(43.50%)d1.30(56.50%) 0.001032704 - 1.318296394
52 RY*(5)C2 s(33.95%)p1.61(54.61%)d0.34(11.45%) 0.000583789 - 1.246552073
53 RY*(6)C2 s(7.07%)p5.87(41.52%)d7.27(51.41%) 0.000458578 - 1.125749291
54 RY*(7)C2 s(17.47%)p3.05(53.31%)d1.67(29.22%) 0.000159598 - 1.097647503
55 RY*(8)C2 s(27.00%)p1.52(41.04%)d1.18(31.96%) 0.000097962 - 0.864273172
56 RY*(9)C2 s(1.86%)p33.24(61.66%)d19.67(36.49%) 0.000001423 - 2.069527644
57 RY*(10)C2 s(0.84%)p99.99(95.00%)d4.92(4.15%) 0.000001335 - 0.960457207
58 RY*(11)C2 s(0.00%)p1.00(96.92%)d0.03(3.08%) 0.000000301 - 0.887689369
59 RY*(12)C2 s(0.00%)p1.00(33.26%)d2.01(66.74%) 0.000000062 - 1.715346793
60 RY*(13)C2 s(99.79%)p0.00(0.17%)d0.00(0.04%) 0.000000007 - 23.203779069
61 RY*(14)C2 s(8.66%)p1.74(15.04%)d8.81(76.30%) 0.000003188 - 2.898097456
62 RY*(15)C2 s(0.00%)p1.00(50.73%)d0.97(49.27%) 0.000000638 - 1.640417078
63 RY*(16)C2 s(0.00%)p1.00(24.52%)d3.08(75.48%) 0.000000237 - 3.145493758
64 RY*(17)C2 s(16.20%)p5.00(81.04%)d0.17(2.76%) 0.000000107 - 2.050563285
65 RY*(18)C2 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.000000000 - 3.325062808
66 RY*(19)C2 s(13.60%)p5.91(80.39%)d0.44(6.01%) 0.000000359 - 0.523831887
67 RY*(20)C2 s(0.12%)p12.25(1.45%)d99.99(98.43%) 0.000000066 - 3.365359226
68 RY*(21)C2 s(13.12%)p0.07(0.93%)d6.55(85.95%) 0.000001209 - 1.399977827
69 RY*(22)C2 s(0.81%)p0.95(0.76%)d99.99(98.43%) 0.000000804 - 3.409100086
70 RY*(1)S3 s(19.18%)p1.56(30.01%)d2.65(50.81%) 0.003242365 - 0.627668800
71 RY*(2)S3 s(0.00%)p1.00(46.00%)d1.17(54.00%) 0.002730693 - 0.577872822
72 RY*(3)S3 s(45.22%)p0.78(35.23%)d0.43(19.55%) 0.000695424 - 0.557295893
73 RY*(4)S3 s(16.99%)p2.67(45.42%)d2.21(37.59%) 0.000239906 - 0.680141056
74 RY*(5)S3 s(0.00%)p1.00(6.01%)d15.63(93.99%) 0.000162443 - 0.569424693
75 RY*(6)S3 s(0.83%)p45.02(37.46%)d74.16(61.71%) 0.000059448 - 0.930137518
76 RY*(7)S3 s(0.14%)p99.99(96.64%)d23.83(3.22%) 0.000001163 - 1.950225906
77 RY*(8)S3 s(0.01%)p99.99(99.95%)d2.47(0.03%) 0.000000042 - 16.918055814
78 RY*(9)S3 s(4.28%)p16.67(71.41%)d5.67(24.30%) 0.000007661 - 0.613606204
79 RY*(10)S3 s(25.32%)p2.70(68.26%)d0.25(6.42%) 0.000001745 - 0.220590509
80 RY*(11)S3 s(1.29%)p72.93(94.23%)d3.47(4.48%) 0.000005146 - 1.934633445
81 RY*(12)S3 s(0.01%)p1.00(99.97%)d0.00(0.02%) 0.000000064 - 16.853633648
82 RY*(13)S3 s(99.89%)p0.00(0.04%)d0.00(0.07%) 0.000000096 - 14.808882222
83 RY*(14)S3 s(0.00%)p1.00(92.30%)d0.08(7.70%) 0.000000561 - 0.251528894
84 RY*(15)S3 s(0.00%)p1.00(99.59%)d0.00(0.41%) 0.000000680 - 1.892508576
85 RY*(16)S3 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000105 - 16.952381665
86 RY*(17)S3 s(14.31%)p1.55(22.12%)d4.44(63.57%) 0.000002350 - 0.943813552
87 RY*(18)S3 s(0.22%)p2.51(0.56%)d99.99(99.22%) 0.000001840 - 2.280470563
88 RY*(19)S3 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 181.758871277
89 RY*(20)S3 s(0.00%)p1.00(4.64%)d20.56(95.36%) 0.000000712 - 2.064124789
90 RY*(21)S3 s(0.00%)p1.00(50.93%)d0.96(49.07%) 0.000001382 - 0.697354833
91 RY*(22)S3 s(0.00%)p1.00(0.61%)d99.99(99.39%) 0.000001550 - 2.223006182
92 RY*(23)S3 s(65.25%)p0.48(31.55%)d0.05(3.20%) 0.000001069 - 0.823920199
93 RY*(24)S3 s(0.07%)p5.76(0.41%)d99.99(99.51%) 0.000002013 - 2.303445376
94 RY*(25)S3 s(6.63%)p9.88(65.56%)d4.19(27.81%) 0.000004889 - 0.532035349
95 RY*(26)S3 s(0.02%)p99.99(2.48%)d99.99(97.50%) 0.000000703 - 2.299917647
96 RY*(1)H4 s(0.00%)p1.00(100.00%) 0.000994636 - 1.446781741
97 RY*(2)H4 s(72.65%)p0.38(27.35%) 0.000897002 - 1.026338738
98 RY*(3)H4 s(61.30%)p0.63(38.70%) 0.000592642 - 1.199809536
99 RY*(4)H4 s(52.10%)p0.92(47.90%) 0.000137265 - 1.839893123
100 RY*(5)H4 s(14.34%)p5.98(85.66%) 0.000009762 - 2.163849418
101 RY*(1)H5 s(96.07%)p0.04(3.93%) 0.001758912 - 0.681251684
102 RY*(2)H5 s(66.08%)p0.51(33.92%) 0.000171480 - 2.083524746
103 RY*(3)H5 s(19.64%)p4.09(80.36%) 0.000106075 - 1.999782049
104 RY*(4)H5 s(13.47%)p6.42(86.53%) 0.000041520 - 2.352067106
105 RY*(5)H5 s(4.78%)p19.92(95.22%) 0.000049980 - 2.442585332
106 RY*(1)H6 s(96.07%)p0.04(3.93%) 0.001758912 - 0.681251684
107 RY*(2)H6 s(66.08%)p0.51(33.92%) 0.000171480 - 2.083524746
108 RY*(3)H6 s(19.64%)p4.09(80.36%) 0.000106075 - 1.999782049
109 RY*(4)H6 s(13.47%)p6.42(86.53%) 0.000041520 - 2.352067106
110 RY*(5)H6 s(4.78%)p19.92(95.22%) 0.000049980 - 2.442585332
111 RY*(1)H7 s(94.94%)p0.05(5.06%) 0.000500987 - 0.857965075
112 RY*(2)H7 s(51.40%)p0.95(48.60%) 0.000128658 - 2.029397693
113 RY*(3)H7 s(0.00%)p1.00(100.00%) 0.000105243 - 1.916139950
114 RY*(4)H7 s(45.98%)p1.17(54.02%) 0.000051630 - 2.142215513
115 RY*(5)H7 s(7.70%)p11.99(92.30%) 0.000020714 - 2.516168063
116 RY*(1)H8 s(98.79%)p0.01(1.21%) 0.000996611 - 0.755717431
117 RY*(2)H8 s(56.08%)p0.78(43.92%) 0.000166769 - 2.008780063
118 RY*(3)H8 s(0.19%)p99.99(99.81%) 0.000097287 - 1.955376641
119 RY*(4)H8 s(35.93%)p1.78(64.07%) 0.000068977 - 2.237781521
120 RY*(5)H8 s(9.03%)p10.07(90.97%) 0.000044936 - 2.551783324
121 RY*(1)H9 s(98.79%)p0.01(1.21%) 0.000996611 - 0.755717431
122 RY*(2)H9 s(56.08%)p0.78(43.92%) 0.000166769 - 2.008780063
123 RY*(3)H9 s(0.19%)p99.99(99.81%) 0.000097287 - 1.955376641
124 RY*(4)H9 s(35.93%)p1.78(64.07%) 0.000068977 - 2.237781521
125 RY*(5)H9 s(9.03%)p10.07(90.97%) 0.000044936 - 2.551783324

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 558, 559 1.993849786 - -0.637806931
2 BD(1)C1-H7 560, 561 1.982321888 - -0.507070716
3 BD(1)C1-H8 562, 563 1.989549428 - -0.506645051
4 BD(1)C1-H9 564, 565 1.989549429 - -0.506645051
5 BD(1)C2-S3 566, 567 1.988398364 - -0.582040746
6 BD(1)C2-H5 568, 569 1.986855257 - -0.518869956
7 BD(1)C2-H6 570, 571 1.986855257 - -0.518869957
8 BD(1)S3-H4 572, 573 1.989492592 - -0.541582490
9 CR(1)C1 574 1.999362928 - -10.030633139
10 CR(1)C2 575 1.999250563 - -10.080871427
11 CR(1)S3 576 1.999999858 - -87.771335779
12 CR(2)S3 577 1.999514586 - -8.787586448
13 CR(3)S3 578 1.999928717 - -5.883702942
14 CR(4)S3 579 1.999927542 - -5.882160543
15 CR(5)S3 580 1.999984399 - -5.876639640
16 LP(1)S3 581 1.993696848 - -0.633025661
17 LP(2)S3 582 1.972193170 - -0.246430804
18 RY*(1)C1 583 0.003083670 - 0.685978016
19 RY*(2)C1 584 0.001598465 - 0.750241347
20 RY*(3)C1 585 0.000595977 - 1.349950268
21 RY*(4)C1 586 0.000276650 - 0.840049325
22 RY*(5)C1 587 0.000214993 - 1.229162925
23 RY*(6)C1 588 0.000103768 - 1.402828498
24 RY*(7)C1 589 0.000049558 - 0.959893345
25 RY*(8)C1 590 0.000000441 - 0.642100342
26 RY*(9)C1 591 0.000000046 - 2.959904812
27 RY*(10)C1 592 0.000004362 - 0.376734718
28 RY*(11)C1 593 0.000000032 - 0.707328155
29 RY*(12)C1 594 0.000000004 - 2.925009976
30 RY*(13)C1 595 0.000000336 - 1.648895770
31 RY*(14)C1 596 0.000000041 - 2.325909379
32 RY*(15)C1 597 0.000000009 - 1.912139323
33 RY*(16)C1 598 0.000000045 - 1.660298680
34 RY*(17)C1 599 0.000000004 - 2.104058169
35 RY*(18)C1 600 0.000000001 - 3.240659679
36 RY*(19)C1 601 0.000000005 - 23.239725917
37 RY*(20)C1 602 0.000000057 - 3.457286803
38 RY*(21)C1 603 0.000000375 - 1.848207359
39 RY*(22)C1 604 0.000000322 - 2.931453694
40 RY*(1)C2 605 0.002608994 - 0.965714976
41 RY*(2)C2 606 0.001917434 - 0.811766405
42 RY*(3)C2 607 0.001113313 - 1.078274940
43 RY*(4)C2 608 0.001032704 - 1.318296394
44 RY*(5)C2 609 0.000583789 - 1.246552073
45 RY*(6)C2 610 0.000458578 - 1.125749291
46 RY*(7)C2 611 0.000159598 - 1.097647503
47 RY*(8)C2 612 0.000097962 - 0.864273172
48 RY*(9)C2 613 0.000001423 - 2.069527644
49 RY*(10)C2 614 0.000001335 - 0.960457207
50 RY*(11)C2 615 0.000000301 - 0.887689369
51 RY*(12)C2 616 0.000000062 - 1.715346793
52 RY*(13)C2 617 0.000000007 - 23.203779069
53 RY*(14)C2 618 0.000003188 - 2.898097456
54 RY*(15)C2 619 0.000000638 - 1.640417078
55 RY*(16)C2 620 0.000000237 - 3.145493758
56 RY*(17)C2 621 0.000000107 - 2.050563285
57 RY*(18)C2 622 0.000000000 - 3.325062808
58 RY*(19)C2 623 0.000000359 - 0.523831887
59 RY*(20)C2 624 0.000000066 - 3.365359226
60 RY*(21)C2 625 0.000001209 - 1.399977827
61 RY*(22)C2 626 0.000000804 - 3.409100086
62 RY*(1)S3 627 0.003242365 - 0.627668800
63 RY*(2)S3 628 0.002730693 - 0.577872822
64 RY*(3)S3 629 0.000695424 - 0.557295893
65 RY*(4)S3 630 0.000239906 - 0.680141056
66 RY*(5)S3 631 0.000162443 - 0.569424693
67 RY*(6)S3 632 0.000059448 - 0.930137518
68 RY*(7)S3 633 0.000001163 - 1.950225906
69 RY*(8)S3 634 0.000000042 - 16.918055814
70 RY*(9)S3 635 0.000007661 - 0.613606204
71 RY*(10)S3 636 0.000001745 - 0.220590509
72 RY*(11)S3 637 0.000005146 - 1.934633445
73 RY*(12)S3 638 0.000000064 - 16.853633648
74 RY*(13)S3 639 0.000000096 - 14.808882222
75 RY*(14)S3 640 0.000000561 - 0.251528894
76 RY*(15)S3 641 0.000000680 - 1.892508576
77 RY*(16)S3 642 0.000000105 - 16.952381665
78 RY*(17)S3 643 0.000002350 - 0.943813552
79 RY*(18)S3 644 0.000001840 - 2.280470563
80 RY*(19)S3 645 0.000000000 - 181.758871277
81 RY*(20)S3 646 0.000000712 - 2.064124789
82 RY*(21)S3 647 0.000001382 - 0.697354833
83 RY*(22)S3 648 0.000001550 - 2.223006182
84 RY*(23)S3 649 0.000001069 - 0.823920199
85 RY*(24)S3 650 0.000002013 - 2.303445376
86 RY*(25)S3 651 0.000004889 - 0.532035349
87 RY*(26)S3 652 0.000000703 - 2.299917647
88 RY*(1)H4 653 0.000994636 - 1.446781741
89 RY*(2)H4 654 0.000897002 - 1.026338738
90 RY*(3)H4 655 0.000592642 - 1.199809536
91 RY*(4)H4 656 0.000137265 - 1.839893123
92 RY*(5)H4 657 0.000009762 - 2.163849418
93 RY*(1)H5 658 0.001758912 - 0.681251684
94 RY*(2)H5 659 0.000171480 - 2.083524746
95 RY*(3)H5 660 0.000106075 - 1.999782049
96 RY*(4)H5 661 0.000041520 - 2.352067106
97 RY*(5)H5 662 0.000049980 - 2.442585332
98 RY*(1)H6 663 0.001758912 - 0.681251684
99 RY*(2)H6 664 0.000171480 - 2.083524746
100 RY*(3)H6 665 0.000106075 - 1.999782049
101 RY*(4)H6 666 0.000041520 - 2.352067106
102 RY*(5)H6 667 0.000049980 - 2.442585332
103 RY*(1)H7 668 0.000500987 - 0.857965075
104 RY*(2)H7 669 0.000128658 - 2.029397693
105 RY*(3)H7 670 0.000105243 - 1.916139950
106 RY*(4)H7 671 0.000051630 - 2.142215513
107 RY*(5)H7 672 0.000020714 - 2.516168063
108 RY*(1)H8 673 0.000996611 - 0.755717431
109 RY*(2)H8 674 0.000166769 - 2.008780063
110 RY*(3)H8 675 0.000097287 - 1.955376641
111 RY*(4)H8 676 0.000068977 - 2.237781521
112 RY*(5)H8 677 0.000044936 - 2.551783324
113 RY*(1)H9 678 0.000996611 - 0.755717431
114 RY*(2)H9 679 0.000166769 - 2.008780063
115 RY*(3)H9 680 0.000097287 - 1.955376641
116 RY*(4)H9 681 0.000068977 - 2.237781521
117 RY*(5)H9 682 0.000044936 - 2.551783324
118 BD*(1)C1-C2 0.006139776 - 0.370340357
119 BD*(1)C1-H7 0.007385931 - 0.391369998
120 BD*(1)C1-H8 0.009179046 - 0.393632194
121 BD*(1)C1-H9 0.009179046 - 0.393632194
122 BD*(1)C2-S3 0.016345366 - 0.142251266
123 BD*(1)C2-H5 0.021977266 - 0.386127851
124 BD*(1)C2-H6 0.021977266 - 0.386127851
125 BD*(1)S3-H4 0.005566735 - 0.185013859

Quote

I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89)